3K2E

Crystal structure of enoyl-(acyl-carrier-protein) reductase from Anaplasma phagocytophilum at 1.9A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8290JCSG+ SCREEN CONDITION E11: 100MM IMIDAZOLE PH 80, 10% PEG 8000; ANPHA.00817.A AT 23MG/ML, PH 8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.244.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80α = 90
b = 89.4β = 90
c = 78.5γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 944+2009-08-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.92098.90.09316.716.14508344593-322.19
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9591.40.4362.42.23248

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 3grk modified with ccp4 program chainsaw1.9204459344593225198.90.1540.1540.1510.194RANDOM12.68
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.110.23-0.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.672
r_dihedral_angle_4_deg17.911
r_dihedral_angle_3_deg12.351
r_dihedral_angle_1_deg5.734
r_scangle_it4.232
r_scbond_it2.699
r_angle_refined_deg1.673
r_mcangle_it1.663
r_angle_other_deg0.976
r_mcbond_it0.956
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.672
r_dihedral_angle_4_deg17.911
r_dihedral_angle_3_deg12.351
r_dihedral_angle_1_deg5.734
r_scangle_it4.232
r_scbond_it2.699
r_angle_refined_deg1.673
r_mcangle_it1.663
r_angle_other_deg0.976
r_mcbond_it0.956
r_mcbond_other0.279
r_chiral_restr0.098
r_bond_refined_d0.019
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3839
Nucleic Acid Atoms
Solvent Atoms323
Heterogen Atoms44

Software

Software
Software NamePurpose
StructureStudiodata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling